MnN4 embedded zeolite-templated carbon for methylamine and trimethylamine sensing: Insights from DFT study

Abstract

From the perspective of raw material losses and human health, monitoring fish-based food quality has become more prominent. As a nondestructive technology, gas sensors have received extensive attention for evaluating the freshness of fish. In this study, the sensing and electronic properties of methylamine (MA) and trimethylamine (TMA) molecule adsorption on MnN4 embedded zeolite templated carbon (MnN4-C) were studied by density functional theory (DFT) method. The results show that the MnN4-C exhibits good structural stability, and displays high sensitivity toward MA and TMA gases by analysis of the interaction distance, adsorption energy, charge transfer and sensing response. It is worth noting that the ambient humidity has demonstrated no effect on the gas-sensing properties of MnN4-C for the studied gases. Meanwhile, applying a positive electric field can increase the adsorption energy and charge transfer, which enhances the MA and TMA gas sensitivity of MnN4-C. The recovery time reveals that MnN4-C can be an excellent reusability sensor for MA and TMA gases. This study provides theoretical direction for exploring the sensing application of MnN4-C in evaluating freshness of fish.